#312 Bug fixes for the Pubchem fingerprinter

Needs_Review
closed
cdk-1.4.x (181)
6
2012-10-28
2011-01-31
No

Attahced patch address the bugs reported by Andrew Dalke (http://www.dalkescientific.com/writings/diary/archive/2011/01/20/implementing_cactvs_keys.html) in he Pubchem fingerprinter

Discussion

  • Egon Willighagen

    Rajarshi, did you also write unit tests for those bugs? If not, can I please request that?

     
  • Egon Willighagen

    Rajarshi, the patches causes regression in the fingerprint module, looking like:

    Testcase: testFingerprint(org.openscience.cdk.fingerprint.PubchemFingerprinterTest): Caused an ERROR
    The string #14&!H0] is not a valid SMARTS string: Encountered "#" at line 1, column 1.
    Was expecting one of:
    "c" ...
    "n" ...
    "o" ...
    "s" ...
    "p" ...
    "as" ...
    "se" ...
    "B" ...
    "C" ...
    "N" ...
    "O" ...

     
  • Rajarshi Guha

    Rajarshi Guha - 2011-06-07

    This is weird - this pattern does not exist in the sources for the Pubchem fingerprinter

     
  • Egon Willighagen

    Fixed patch is applied.

     

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